methyl [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methanesulfonate

C25H28ClFN4O3S — CID 88919441

IUPACmethyl [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methanesulfonate
SMILESCOS(=O)(=O)CC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C25H28ClFN4O3S/c1-34-35(32,33)16-17-8-10-20(11-9-17)30-25-13-21(22(26)15-29-25)23-6-3-7-24(31-23)28-14-18-4-2-5-19(27)12-18/h2-7,12-13,15,17,20H,8-11,14,16H2,1H3,(H,28,31)(H,29,30)
InChIKeyCAQAWSSYWBOQKR-UHFFFAOYSA-N
MW519.04 g/mol
LogP5.50
Rot. Bonds9

About methyl [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methanesulfonate

methyl [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methanesulfonate (PubChem CID 88919441) has the molecular formula C25H28ClFN4O3S and a molecular weight of 519.04 g/mol. Its IUPAC name is methyl [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methanesulfonate.

Molecular Properties

Compound Namemethyl [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methanesulfonate
PubChem CID88919441
Molecular FormulaC25H28ClFN4O3S
Molecular Weight519.04 g/mol
Exact Mass518.16
IUPAC Namemethyl [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methanesulfonate
SMILESCOS(=O)(=O)CC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1
InChIInChI=1S/C25H28ClFN4O3S/c1-34-35(32,33)16-17-8-10-20(11-9-17)30-25-13-21(22(26)15-29-25)23-6-3-7-24(31-23)28-14-18-4-2-5-19(27)12-18/h2-7,12-13,15,17,20H,8-11,14,16H2,1H3,(H,28,31)(H,29,30)
InChIKeyCAQAWSSYWBOQKR-UHFFFAOYSA-N
XLogP5.50
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.04
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methanesulfonate?
The IUPAC name of methyl [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methanesulfonate (CID 88919441) is methyl [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methanesulfonate.
What is the SMILES notation for methyl [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methanesulfonate?
The canonical SMILES for methyl [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methanesulfonate is COS(=O)(=O)CC1CCC(Nc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1.
What is the InChIKey of methyl [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methanesulfonate?
The InChIKey is CAQAWSSYWBOQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN4O3S/c1-34-35(32,33)16-17-8-10-20(11-9-17)30-25-13-21(22(26)15-29-25)23-6-3-7-24(31-23)28-14-18-4-2-5-19(27)12-18/h2-7,12-13,15,17,20H,8-11,14,16H2,1H3,(H,28,31)(H,29,30).
What are the key properties of methyl [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methanesulfonate?
methyl [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methanesulfonate has a molecular weight of 519.04 g/mol, XLogP of 5.50, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]methanesulfonate is sourced from PubChem (CID 88919441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).